5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide

C14H15BrN4S2 — CID 114891210

IUPAC5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H15BrN4S2/c15-10-1-2-12(11(9-10)13(16)20)18-4-6-19(7-5-18)14-17-3-8-21-14/h1-3,8-9H,4-7H2,(H2,16,20)
InChIKeyNWMXCPJZYUJODW-UHFFFAOYSA-N
MW383.34 g/mol
LogP2.87
Rot. Bonds3

About 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide

5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 114891210) has the molecular formula C14H15BrN4S2 and a molecular weight of 383.34 g/mol. Its IUPAC name is 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
PubChem CID114891210
Molecular FormulaC14H15BrN4S2
Molecular Weight383.34 g/mol
Exact Mass381.99
IUPAC Name5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C14H15BrN4S2/c15-10-1-2-12(11(9-10)13(16)20)18-4-6-19(7-5-18)14-17-3-8-21-14/h1-3,8-9H,4-7H2,(H2,16,20)
InChIKeyNWMXCPJZYUJODW-UHFFFAOYSA-N
XLogP2.87
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanamine
CID 114889471
1-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 82956334
2-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 63783031
(5-bromo-2-hydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 41433639
3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 107107732
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 114891714
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
[3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanol
CID 43121061
2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
CID 114888036
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
5-bromo-2-imidazol-1-ylbenzenecarbothioamide
CID 114892137
(1R)-1-[3-chloro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanamine
CID 63368236

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide (CID 114891210) is 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1N1CCN(c2nccs2)CC1.
What is the InChIKey of 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is NWMXCPJZYUJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S2/c15-10-1-2-12(11(9-10)13(16)20)18-4-6-19(7-5-18)14-17-3-8-21-14/h1-3,8-9H,4-7H2,(H2,16,20).
What are the key properties of 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 383.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 114891210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).